CID 7494

4-nitrophenethyl alcohol

Structural Information

Molecular Formula
C8H9NO3
SMILES
C1=CC(=CC=C1CCO)[N+](=O)[O-]
InChI
InChI=1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2
InChIKey
IKMXRUOZUUKSON-UHFFFAOYSA-N
Compound name
2-(4-nitrophenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1207
Patents

167.05824 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 132.1
[M+Na]+ 190.04746 139.2
[M-H]- 166.05096 134.7
[M+NH4]+ 185.09206 151.2
[M+K]+ 206.02140 133.4
[M+H-H2O]+ 150.05550 131.3
[M+HCOO]- 212.05644 156.9
[M+CH3COO]- 226.07209 169.9
[M+Na-2H]- 188.03291 140.4
[M]+ 167.05769 130.5
[M]- 167.05879 130.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe